2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

• ChemBase编号: 367709
• 分子式: C16H16N2O
• 平均质量: 252.31104
• 单一同位素质量: 252.12626314
• SMILES: N#CC(c1ccc(c2nccc(c2)CO)cc1)(C)C
• Canonical SMILES: OCc1ccnc(c1)c1ccc(cc1)C(C#N)(C)C
• InChI: InChI=1S/C16H16N2O/c1-16(2,11-17)14-5-3-13(4-6-14)15-9-12(10-19)7-8-18-15/h3-9,19H,10H2,1-2H3
• InChIKey: UYNZJTSVWVAXMC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• IUPAC传统名: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile
• 别名: 2-{4-[4-(hydroxymethyl)pyridin-2-yl]phenyl}-2-methylpropanenitrile

理论计算性质

JChem

• Acid pKa: 14.7852
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 2.78915
• LogD (pH = 7.4): 2.8156476
• Log P: 2.8159971
• 摩尔折射率: 74.8436 cm^3
• 极化性: 30.081419 Å^3
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 1
• Log P: 1.37
• LOG S: -2.48
• 极化表面积: 56.91 Å^2
• 可自由旋转的化学键: 3